1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide

C22H20BrN5O2 — CID 6539615

IUPAC1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H20BrN5O2/c23-17-11-16-20(24-19(17)18-7-4-10-30-18)26-27-21(16)25-22(29)15-8-9-28(13-15)12-14-5-2-1-3-6-14/h1-7,10-11,15H,8-9,12-13H2,(H2,24,25,26,27,29)
InChIKeyHDONVKMMRZKRCC-UHFFFAOYSA-N
MW466.34 g/mol
LogP4.44
Rot. Bonds5

About 1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide

1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide (PubChem CID 6539615) has the molecular formula C22H20BrN5O2 and a molecular weight of 466.34 g/mol. Its IUPAC name is 1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide
PubChem CID6539615
Molecular FormulaC22H20BrN5O2
Molecular Weight466.34 g/mol
Exact Mass465.08
IUPAC Name1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H20BrN5O2/c23-17-11-16-20(24-19(17)18-7-4-10-30-18)26-27-21(16)25-22(29)15-8-9-28(13-15)12-14-5-2-1-3-6-14/h1-7,10-11,15H,8-9,12-13H2,(H2,24,25,26,27,29)
InChIKeyHDONVKMMRZKRCC-UHFFFAOYSA-N
XLogP4.44
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide (CID 6539615) is 1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide is O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide?
The InChIKey is HDONVKMMRZKRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O2/c23-17-11-16-20(24-19(17)18-7-4-10-30-18)26-27-21(16)25-22(29)15-8-9-28(13-15)12-14-5-2-1-3-6-14/h1-7,10-11,15H,8-9,12-13H2,(H2,24,25,26,27,29).
What are the key properties of 1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide?
1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide has a molecular weight of 466.34 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[5-bromo-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 6539615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).